2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C29H34FN3O4S — CID 133192179

IUPAC2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCc1ccc(CN(C(=O)CN(c2cccc(F)c2)S(C)(=O)=O)C(Cc2ccccc2)C(=O)NC(C)C)cc1
InChIInChI=1S/C29H34FN3O4S/c1-21(2)31-29(35)27(17-23-9-6-5-7-10-23)32(19-24-15-13-22(3)14-16-24)28(34)20-33(38(4,36)37)26-12-8-11-25(30)18-26/h5-16,18,21,27H,17,19-20H2,1-4H3,(H,31,35)
InChIKeyIOCSORGQGGSXCS-UHFFFAOYSA-N
MW539.67 g/mol
LogP4.06
Rot. Bonds11

About 2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 133192179) has the molecular formula C29H34FN3O4S and a molecular weight of 539.67 g/mol. Its IUPAC name is 2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
PubChem CID133192179
Molecular FormulaC29H34FN3O4S
Molecular Weight539.67 g/mol
Exact Mass539.23
IUPAC Name2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCc1ccc(CN(C(=O)CN(c2cccc(F)c2)S(C)(=O)=O)C(Cc2ccccc2)C(=O)NC(C)C)cc1
InChIInChI=1S/C29H34FN3O4S/c1-21(2)31-29(35)27(17-23-9-6-5-7-10-23)32(19-24-15-13-22(3)14-16-24)28(34)20-33(38(4,36)37)26-12-8-11-25(30)18-26/h5-16,18,21,27H,17,19-20H2,1-4H3,(H,31,35)
InChIKeyIOCSORGQGGSXCS-UHFFFAOYSA-N
XLogP4.06
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.67
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125066942
2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195969
2-[(4-bromophenyl)methyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257793
(2S)-2-[(4-bromophenyl)methyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100526039
2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133192114
2-[(4-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133192124
2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133262514
2-[benzyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 132676457
(2S)-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100666532
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 125094121
2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133192145
(2R)-2-[(4-fluorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125065430

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The IUPAC name of 2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 133192179) is 2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The canonical SMILES for 2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is Cc1ccc(CN(C(=O)CN(c2cccc(F)c2)S(C)(=O)=O)C(Cc2ccccc2)C(=O)NC(C)C)cc1.
What is the InChIKey of 2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The InChIKey is IOCSORGQGGSXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O4S/c1-21(2)31-29(35)27(17-23-9-6-5-7-10-23)32(19-24-15-13-22(3)14-16-24)28(34)20-33(38(4,36)37)26-12-8-11-25(30)18-26/h5-16,18,21,27H,17,19-20H2,1-4H3,(H,31,35).
What are the key properties of 2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 539.67 g/mol, XLogP of 4.06, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 133192179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).